(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C25H32N2O6 — CID 93149849

IUPAC(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H32N2O6/c1-15(2)26-24(28)20-14-27(25(29)16-7-9-18(30-3)10-8-16)13-19(20)17-11-21(31-4)23(33-6)22(12-17)32-5/h7-12,15,19-20H,13-14H2,1-6H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyIRDSSZAXKVHAOW-UXHICEINSA-N
MW456.54 g/mol
LogP3.10
Rot. Bonds8

About (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149849) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149849
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C25H32N2O6/c1-15(2)26-24(28)20-14-27(25(29)16-7-9-18(30-3)10-8-16)13-19(20)17-11-21(31-4)23(33-6)22(12-17)32-5/h7-12,15,19-20H,13-14H2,1-6H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyIRDSSZAXKVHAOW-UXHICEINSA-N
XLogP3.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149868
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149884
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680588
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150566
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149849) is (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IRDSSZAXKVHAOW-UXHICEINSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-15(2)26-24(28)20-14-27(25(29)16-7-9-18(30-3)10-8-16)13-19(20)17-11-21(31-4)23(33-6)22(12-17)32-5/h7-12,15,19-20H,13-14H2,1-6H3,(H,26,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).